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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CP2 CP2 '1,2-DICHLORO-PROPANE ' non-polymer 11 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP2
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CP2 CL5 CL CL 0.000 0.000 0.000 0.000
CP2 C3 C CH1 0.000 -1.707 -0.403 0.413
CP2 HC31 H H 0.000 -1.872 -1.481 0.277
CP2 C4 C CH3 0.000 -1.983 -0.024 1.869
CP2 HC43 H H 0.000 -1.825 1.015 2.001
CP2 HC42 H H 0.000 -2.987 -0.261 2.112
CP2 HC41 H H 0.000 -1.330 -0.563 2.505
CP2 C2 C CH2 0.000 -2.650 0.376 -0.504
CP2 HC22 H H 0.000 -2.487 1.447 -0.367
CP2 HC21 H H 0.000 -3.685 0.132 -0.252
CP2 CL1 CL CL 0.000 -2.327 -0.069 -2.220
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CP2 CL5 n/a C3 START
CP2 C3 CL5 C2 .
CP2 HC31 C3 . .
CP2 C4 C3 HC41 .
CP2 HC43 C4 . .
CP2 HC42 C4 . .
CP2 HC41 C4 . .
CP2 C2 C3 CL1 .
CP2 HC22 C2 . .
CP2 HC21 C2 . .
CP2 CL1 C2 . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CP2 CL1 C2 single 1.790 0.020
CP2 C2 C3 single 1.524 0.020
CP2 HC21 C2 single 1.092 0.020
CP2 HC22 C2 single 1.092 0.020
CP2 C4 C3 single 1.524 0.020
CP2 C3 CL5 single 1.790 0.020
CP2 HC31 C3 single 1.099 0.020
CP2 HC41 C4 single 1.059 0.020
CP2 HC42 C4 single 1.059 0.020
CP2 HC43 C4 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CP2 CL5 C3 HC31 109.470 3.000
CP2 CL5 C3 C4 109.500 3.000
CP2 CL5 C3 C2 109.500 3.000
CP2 HC31 C3 C4 108.340 3.000
CP2 HC31 C3 C2 108.340 3.000
CP2 C4 C3 C2 111.000 3.000
CP2 C3 C4 HC43 109.470 3.000
CP2 C3 C4 HC42 109.470 3.000
CP2 C3 C4 HC41 109.470 3.000
CP2 HC43 C4 HC42 109.470 3.000
CP2 HC43 C4 HC41 109.470 3.000
CP2 HC42 C4 HC41 109.470 3.000
CP2 C3 C2 HC22 109.470 3.000
CP2 C3 C2 HC21 109.470 3.000
CP2 C3 C2 CL1 109.500 3.000
CP2 HC22 C2 HC21 107.900 3.000
CP2 HC22 C2 CL1 109.500 3.000
CP2 HC21 C2 CL1 109.500 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CP2 var_1 CL5 C3 C4 HC41 -59.995 20.000 3
CP2 var_2 CL5 C3 C2 CL1 59.984 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CP2 chir_01 C3 C2 C4 CL5 positiv
# ------------------------------------------------------
|
